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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp. |
Calculated frequencies that differ from experiment by more than 400 cm-1 or have a ratio with experiment outside of 0.7 to 1.2 are listed
Calculated vibrational frequencies ("theory" in table) are calculated at
MP3=FULL/cc-pVDZ
Calculated values were scaled by 0.9403.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 325 | 125 | 0.615 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 201 | -61 | 1.302 | |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3512 | 462 | 0.868 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2699 | 899 | 0.667 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 131 | -41 | 1.315 | |
C10H8 | naphthalene | 27 | B2g | 770 | 580 | -190 | 1.327 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 404 | -1038 | 3.568 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 812 | -339 | 1.418 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2983 | 2712 | 0.091 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 106 | -82 | 1.772 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 204 | -189 | 1.928 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 36 | -24 | 1.660 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1012 | -379 | 1.374 | |
C3H6O | Oxetane | 18 | B1 | 90 | 43 | -47 | 2.102 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 38 | -23 | 1.606 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 131 | -93 | 1.712 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 662 | -2416 | 4.649 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 193 | -66 | 1.341 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 730 | -266 | 1.364 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -162 | -612 | -2.770 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 271 | -79 | 1.292 | |
CN | Cyano radical | 1 | Σ | 2042 | 2505 | 463 | 0.815 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 730 | 359 | 0.509 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 371 | -236 | 1.635 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 423 | 189 | 0.553 |
HCCN | cyanomethylene | 5 | Π | 129 | -390 | -518 | -0.331 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 290 | 100 | 0.655 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -242 | -644 | -1.661 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 3141 | 1350 | 0.570 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2837 | 987 | 0.652 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 32 | -40 | 2.251 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 1214 | 384 | 0.683 | |
O3 | Ozone | 3 | B2 | 1042 | 1659 | 617 | 0.628 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 326 | -92 | 1.283 | |
NO | Nitric oxide | 1 | Σ | 1876 | 2740 | 864 | 0.685 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 2676 | 1058 | 0.605 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 414 | 134 | 0.676 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 1775 | 773 | 0.564 | |
C3 | carbon trimer | 3 | Πu | 63 | 131 | 68 | 0.483 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 905 | 294 | 0.675 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 559 | 278 | 0.503 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1559 | -624 | 1.401 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2157 | 556 | 0.742 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 4408 | 3188 | 0.277 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 642 | -185 | 1.289 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 538 | -247 | 1.459 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 213 | -346 | 2.619 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 393 | -269 | 1.685 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 578 | 338 | 0.415 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 758 | -278 | 1.367 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 450 | -150 | 1.334 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1026 | -383 | 1.374 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 477 | 169 | 0.646 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 295 | -197 | 1.669 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 233 | -142 | 1.608 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 21 | -27 | 2.332 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 389 | -151 | 1.387 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2961 | 753 | 0.746 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2256 | 635 | 0.719 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 493 | -300 | 1.608 | |
ONNO | NO dimer | 3 | A1 | 135 | 257 | 123 | 0.523 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 235 | 118 | 0.498 |
ONNO | NO dimer | 6 | B2 | 429 | 613 | 184 | 0.700 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 553 | 173 | 0.687 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 711 | -299 | 1.421 |